A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions

Journal of Physical Chemistry A

Volumn 118, Issue 29, 2014, Pages 5520-5528

  Srinivasan, Sriram Goverapet ^a   Goldman, Nir ^b   Tamblyn, Isaac ^c   Hamel, Sebastien ^b   Gaus, Michael ^d  

^a The Pennsylvania State University   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

^d UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LIQUIDS;

DENSITY FUNCTIONAL TIGHT BINDINGS; GENERAL METHOD; HEXAGONAL CLOSE-PACKED; PAIRWISE INTERACTION; REPULSIVE ENERGY; REPULSIVE POTENTIALS; SHOCK HUGONIOT; THERMODYNAMIC CONDITIONS;

HYDROGEN;

HYDROGEN;

BINDING SITE; CHEMISTRY; MOLECULAR DYNAMICS; PRESSURE; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

BINDING SITES; HYDROGEN; MOLECULAR DYNAMICS SIMULATION; PRESSURE; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

EID: 84904963243     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5036713     Document Type: Article

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